Materials Literature
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Using molecular dynamics simulation we examine changeovers among crystal, glass, and liquid at high density in a two dimensional binary mixture. We change the ratio between the diameters of the two components and the temperature. The transitions from crystal to glass or liquid occur with proliferation of defects. We v…
Abstract Nanoparticle additives provide a means of imparting the desired electrical, optical, or mechanical properties to a polymeric matrix. The difficulty faced in creating these composites is determining the optimal conditions for forming a thermodynamically stable mixture, where the particles will not phase separa…
The effect of complexant shape effect on the first hyperpolarizability beta(0) of alkalides Li(+)(NH(3))(4)M(-) (M=Li, Na, K) was explored. At the MP2/6-311++G level, Li(+)(NH(3))(4)M(-) (M=Li, Na, K) have considerable beta(0) values due to excess electrons from chemical doping and charge transfer. By comparison with…
Despite its generally poor catalytic properties, bulk gold metal is observed to catalyze reactions of isocyanides (CN-R) with primary amines (H2N-R') and O2 to give carbodiimides (R-N=C=N-R') at room temperature and above. Detailed infrared reflection absorption spectroscopic (IRRAS) and kinetic studies show that the…
Ureasils are nanocomposite organic−inorganic materials based on a silica backbone covalently connected through urea bridges with poly(oxyalkylene) chains. Ureasil gels are synthesized by the sol−gel procedure. These gels can efficiently adsorb and retain dyes from aqueous solutions and, thus, can be employed as water…
We investigate both thermoelectric and thermodynamic properties of the misfit cobalt oxide $[{\mathrm{Bi}}_{1.7}{\mathrm{Co}}_{0.3}{\mathrm{Ca}}_{2}{\mathrm{O}}_{4}{]}_{0.6}^{\mathrm{RS}}{\mathrm{CoO}}_{2}$. A large negative magnetothermopower is found to scale with both magnetic field and temperature, revealing a sig…
Using atomistic simulations of dislocation motion in Ni and $\mathrm{Ni}\text{\ensuremath{-}}\mathrm{Au}$ alloys we report a detailed study of the mobility function as a function of stress, temperature, and alloy composition. We analyze the results in terms of analytic models of phonon radiation and their selection ru…
Ordered arrays of nickel nanotubes (see figure) have been prepared by a novel and universal approach, utilizing the triblock copolymer Pluronic P123 without any surface modification to the porous alumina template. The wall thickness of the nickel nanotubes can be adjusted by the electric current density and electrodep…
Heiß auf Sonnenlicht: Der neue Farbstoff CYC-B1 (siehe Bild) mit dem höchsten Absorptionskoeffizienten eines Ruthenium-Photosensibilisators wurde synthetisiert. Solarzellen mit CYC-B1 haben eine sehr hohe Stromdichte, und seine Umwandlungseffizienz ist 10 % höher als die von cis-Di(thiocyanato)bis(2,2′-bipyridyl-4,4′-…
Acid-base switchable supramolecular dendronized polyacetylenes (DPAs) with increasing steric bulk on going from generation one [G1] to three [G3], were constructed using multiple self-assembly processes between Fréchet-type [G1]-[G3]-dendritic dialkylammonium salts and a dibenzo[24]crown-8-containing polymer. The form…
We use molecular simulations to study the early stages of crystallization in a supercooled liquid of Lennard-Jones particles. We observe the onset of concomitant polymorphism and demonstrate that this phenomenon results from the cross-nucleation of a metastable polymorph on the stable polymorph. We also show that cros…
Saw-like nanostructures composed of single-crystalline ZnO nanobelts and single-crystalline ZnS nanowires have been successfully synthesized by a vapor-solid process. Several techniques, including scanning electron microscope, transmission electron microscopy, and photoluminescence spectroscopy, were used to investiga…
We study the electronic part of the thermal conductivity kappa of metals. We present two methods for calculating kappa, a quantum Monte-Carlo (QMC) method and a method where the phonons but not the electrons are treated semiclassically (SC). We compare the two methods for a model of alkali-doped C60, A3C60, and show t…
The quantum efficiency of an electroluminescent intersubband emitter based on InAs/AlSb has been measured as a function of the magnetic field up to 20T. Two series of oscillations periodic in 1/B are observed, corresponding to the elastic and inelastic scattering of electrons of the upper state of the radiative transi…
The action of Pepto-Bismol arising from the structure and hydrolysis of bismuth subsalicylate (BSS) is not yet understood. Two bismuth oxosalicylate clusters, [Bi38O44(HSal)26(Me2CO)16(H2O)2] (1) and [Bi9O7(HSal)13(Me2CO)5] (2), have been characterized which provide structural insight into the nature of BSS. A Bi9O7 c…
Starting from the stochastic Landau-Lifschitz-Gilbert equation, we derive Langevin equations that describe the nonzero-temperature dynamics of a rigid domain wall. We derive an expression for the average drift velocity of the domain wall as a function of the applied current, and find qualitative agreement with recent…
Critical temperature Tc of the Li2(Pd1-xPtx)3B was reported to be 7-8K for x=0 and 2.2-2.8K for x=1. In this article we present our preliminary results on behavior of magnetization-temperature curves with starting composition of Pd-B precursor, y-Li concentration in LiyPd3B and post-annealing of the Pd-end compound. R…
The interaction of methanethiol molecules CH$_{3}$SH with the Au(111) surface is investigated, and it is found for the first time that the S-H bond remains intact when the methanethiol molecules are adsorbed on the regular Au(111) surface. However, it breaks if defects are present in the Au(111) surface. At low covera…
A differential interference contrast microscopy technique that employs a photonic crystal fiber as a white-light source is used to measure both the real and the imaginary part of the complex dielectric constant of single 10 and 15 nm gold nanoparticles over a wavelength range of 480 to 610 nm. Noticeable deviations fr…
We have recently identified metal-sandwich (MS) crystal structures and shown with ab initio calculations that the MS lithium monoboride phases are favored over the known stoichiometric ones under hydrostatic pressure [Phys. Rev. B 73, 180501(R) (2006)]. According to previous studies synthesized lithium monoboride tend…